MMsINC Database Search


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MMsINC code: MMs01237574

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1C

InChI:

InChI=1/C21H21N3O3/c1-15-19(20(23-27-15)16-5-3-2-4-6-16)21(25)22-17-7-9-18(10-8-17)24-11-13-26-14-12-24/h2-10H,11-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.905 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -4.92868	SlogP: 3.73892	Reactive groups: 0

Topological Properties
Globularity: 0.0623059	Sterimol/B1: 2.33232	Sterimol/B2: 3.29975	Sterimol/B3: 4.07301
Sterimol/B4: 10.0963	Sterimol/L: 17.0268

Surface and Volume Properties
Accessible surface: 620.408	Positive charged surface: 379.734	Negative charged surface: 240.674	Volume: 347.125
Hydrophobic surface: 533.343	Hydrophilic surface: 87.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.